Spectroscopy and Structure of the Simplest Actinide Bonds

Heaven, Michael C.; Barker, Beau J.; Antonov, Ivan O.

doi:10.1021/jp507283n

Title: Spectroscopy and Structure of the Simplest Actinide Bonds

Authors:

Heaven, Michael C. ^[1]; Barker, Beau J. ^[2]; Antonov, Ivan O. ^[3]

Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
Combustion Research Facility, Sandia National Laboratory, Livermore, California 94550, United States

Publication Date:: Sun Oct 12 00:00:00 EDT 2014

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1159530

Grant/Contract Number:: FG02-01ER15153

Resource Type:: Published Article

Journal Name:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Additional Journal Information:: Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Volume: 118 Journal Issue: 46; Journal ID: ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Heaven, Michael C., Barker, Beau J., and Antonov, Ivan O. Spectroscopy and Structure of the Simplest Actinide Bonds.  United States: N. p., 2014. 
Web.  doi:10.1021/jp507283n.

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                    Heaven, Michael C., Barker, Beau J., & Antonov, Ivan O. Spectroscopy and Structure of the Simplest Actinide Bonds.  United States.  https://doi.org/10.1021/jp507283n

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                    Heaven, Michael C., Barker, Beau J., and Antonov, Ivan O. Sun .  
"Spectroscopy and Structure of the Simplest Actinide Bonds".  United States.  https://doi.org/10.1021/jp507283n.

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@article{osti_1159530,

  title        = {Spectroscopy and Structure of the Simplest Actinide Bonds},

  author       = {Heaven, Michael C. and Barker, Beau J. and Antonov, Ivan O.},

  abstractNote = {},

  doi          = {10.1021/jp507283n},

  journal      = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},

  number       = 46,

  volume       = 118,

  place        = {United States},

  year         = {Sun Oct 12 00:00:00 EDT 2014},

  month        = {Sun Oct 12 00:00:00 EDT 2014}

}

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Title: Spectroscopy and Structure of the Simplest Actinide Bonds

Citation Formats

Recent developments in the theory of f-element molecules journal, December 1987

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond journal, February 2005

Infrared spectra and structure of some matrix‐isolated lanthanide and actinide oxides journal, February 1974

Spectroscopic and Theoretical Investigations of ThS and ThS + journal, May 2013

Probing the electronic structure of UO+ with high-resolution photoelectron spectroscopy journal, October 2006

Searching for new physics through atomic, molecular and optical precision measurements journal, November 2012

How accurate are electronic structure methods for actinoid chemistry? journal, March 2011

Spectroscopy of the ground and low-lying excited states of ThO+ journal, February 2006

Electronic spectroscopy and ionization potential of UO2 in the gas phase journal, March 2004

The pure rotational spectrum of the actinide-containing compound thorium monoxide journal, January 2007

Spectroscopic investigations of ThF and ThF + journal, March 2012

An infrared spectroscopic and quasirelativistic theoretical study of the coordination and activation of dinitrogen by thorium and uranium atoms journal, May 1998

A low-lying state in the ThO molecule journal, September 1985

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Order of Magnitude Smaller Limit on the Electric Dipole Moment of the Electron journal, December 2013

Precision Spectroscopy of Polarized Molecules in an Ion Trap journal, December 2013

Diatomic Molecule Electronic Structure beyond Simple Molecular Constants journal, September 1982

Electronic Spectroscopy of UO journal, September 1997

Ionization energy measurements and electronic spectra for ThO journal, May 2005

All-Electron Scalar Relativistic Basis Sets for the Actinides journal, February 2011

Gaseous Metal Nitrides. III. On the Dissociation Energy of Thorium Mononitride and Predicted Dissociation Energies of Diatomic Group III–VI Transition‐Metal Nitrides journal, July 1968

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac 2 , Th 2 , Pa 2 , and U 2 journal, December 2006

Covalency in f-element complexes journal, January 2013

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon journal, January 1993

Relativistic Pseudopotentials: Their Development and Scope of Applications journal, September 2011

Fourier Transform Infrared Emission Spectroscopy of the [6.7]2Σ+–X2Σ+System of HfN journal, August 1997

Probing actinide electronic structure using fluorescence and multi-photon ionization spectroscopy journal, January 2006

Two band systems of ThO in the near ultraviolet journal, March 1988

De Novo Structure-Based Design of Bis-amidoxime Uranophiles journal, June 2013

Ionization energy measurements and spectroscopy of HfO and HfO+ journal, April 2009

Slow Electron Velocity-Map Imaging of Negative Ions: Applications to Spectroscopy and Dynamics † journal, December 2008

Communication: Spectroscopic measurements for HfF+ of relevance to the investigation of fundamental constants journal, May 2011

Experimental and Theoretical Evidence for the Isolation of Thorium Hydride Molecules in Argon Matrices journal, February 1997

Rotational Analysis of two Red Band Systems in the ThO Spectrum journal, December 1985

Magnetic and electric dipole moments of the H 3 Δ 1 state in ThO journal, September 2011

Laser Spectroscopy of UO: Characterization and Assignment of States in the 0- to 3-eV Range, with a Comparison to the Electronic Structure of ThO journal, March 1994

Electron electric dipole moment and hyperfine interaction constants for ThO journal, June 2014

Relativistic pseudopotential calculations, 1993–June 1999 book, January 2007

Relativistic Effects in Chemistry: More Common Than You Thought journal, May 2012

Spectroscopic and Theoretical Investigations of UF and UF + journal, February 2013

Electronic structure of UH, UF, and their ions journal, July 1983

Low-lying states of HfS+ and the ionization energy of HfS journal, May 2012

The gas-phase bis-uranyl nitrate complex [(UO2)2(NO3)5]−: Infrared spectrum and structure journal, December 2011

Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride † journal, November 2009

Rotational Analysis of Yellow and Near Infrared Bands in ThO journal, November 1984

Actinide sulfides in the gas phase: experimental and theoretical studies of the thermochemistry of AnS (An = Ac, Th, Pa, U, Np, Pu, Am and Cm) journal, January 2011

Two new band systems in ThO journal, March 1990

High-Resolution Electron Spectroscopy of Gas-Phase Metal−Aromatic Complexes journal, December 2010

Stark and Zeeman effect in the [18.6]3.5 – X(1)4.5 transition of uranium monofluoride, UF journal, June 2014

Spectroscopy of the UO2+ cation and the delayed ionization of UO2 journal, February 2008

High temperature thermodynamic studies of some gaseous thorium fluorides journal, January 1989

Probing chemical dynamics with negative ions journal, October 2006

Prospects for an electron electric-dipole moment search in metastable ThO and Th F + journal, July 2008

Vibrational spectra of discrete UO22+ halide complexes in the gas phase journal, November 2010

The electronic structure of actinide-containing molecules: a challenge to applied quantum chemistry journal, July 1991

Investigation of Uranyl Nitrate Ion Pairs Complexed with Amide Ligands Using Electrospray Ionization Ion Trap Mass Spectrometry and Density Functional Theory journal, March 2011

The study of actinide chemistry with multiconfigurational quantum chemical methods journal, January 2011

The permanent electric dipole moments and magnetic g factors of uranium monoxide journal, November 2006

All-Electron Hybrid Density Functional Calculations on UF n and UCl n ( n = 1−6) journal, May 2005

Resonant two-photon ionization spectroscopy of jet-cooled UN: Determination of the ground state journal, May 2013

Redetermination of the thermochemistry of gaseous UF 5 , UF 2 , and UF journal, January 1991

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application journal, August 2003

Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium journal, March 2014

Multireference Character for 3d Transition-Metal-Containing Molecules journal, January 2012

Triple-Bond Covalent Radii journal, June 2005

Rotational analysis of some violet and green bands in the ThO spectrum journal, April 1987

Infrared Spectroscopy of Dioxouranium(V) Complexes with Solvent Molecules: Effect of Reduction journal, June 2008

An ab initio study of excited states of U and UF journal, March 2003

Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials journal, January 2003

Segmented contraction scheme for small-core actinide pseudopotential basis sets journal, March 2004

The Chemistry of the Actinide and Transactinide Elements. 3rd ed., 5 vols. Edited by Lester R. Morss, Norman M. Edelstein, Jean Fuger, and Joseph J. Katz. journal, February 2007

Vibrational spectroscopy of anionic nitrate complexes of UO 2 2+ and Eu 3+ isolated in the gas phase journal, January 2008

Recent developments in the theory of f-element molecules
journal, December 1987

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond
journal, February 2005

Infrared spectra and structure of some matrix‐isolated lanthanide and actinide oxides
journal, February 1974

Spectroscopic and Theoretical Investigations of ThS and ThS ⁺
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Probing the electronic structure of UO+ with high-resolution photoelectron spectroscopy
journal, October 2006

Searching for new physics through atomic, molecular and optical precision measurements
journal, November 2012

How accurate are electronic structure methods for actinoid chemistry?
journal, March 2011

Spectroscopy of the ground and low-lying excited states of ThO+
journal, February 2006

Electronic spectroscopy and ionization potential of UO2 in the gas phase
journal, March 2004

The pure rotational spectrum of the actinide-containing compound thorium monoxide
journal, January 2007

Spectroscopic investigations of ThF and ThF ⁺
journal, March 2012

An infrared spectroscopic and quasirelativistic theoretical study of the coordination and activation of dinitrogen by thorium and uranium atoms
journal, May 1998

A low-lying state in the ThO molecule
journal, September 1985

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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Order of Magnitude Smaller Limit on the Electric Dipole Moment of the Electron
journal, December 2013

Precision Spectroscopy of Polarized Molecules in an Ion Trap
journal, December 2013

Diatomic Molecule Electronic Structure beyond Simple Molecular Constants
journal, September 1982

Electronic Spectroscopy of UO
journal, September 1997

Ionization energy measurements and electronic spectra for ThO
journal, May 2005

All-Electron Scalar Relativistic Basis Sets for the Actinides
journal, February 2011

Gaseous Metal Nitrides. III. On the Dissociation Energy of Thorium Mononitride and Predicted Dissociation Energies of Diatomic Group III–VI Transition‐Metal Nitrides
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Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac ₂ , Th ₂ , Pa ₂ , and U ₂
journal, December 2006

Covalency in f-element complexes
journal, January 2013

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

Relativistic Pseudopotentials: Their Development and Scope of Applications
journal, September 2011

Fourier Transform Infrared Emission Spectroscopy of the [6.7]2Σ+–X2Σ+System of HfN
journal, August 1997

Probing actinide electronic structure using fluorescence and multi-photon ionization spectroscopy
journal, January 2006

Two band systems of ThO in the near ultraviolet
journal, March 1988

De Novo Structure-Based Design of Bis-amidoxime Uranophiles
journal, June 2013

Ionization energy measurements and spectroscopy of HfO and HfO+
journal, April 2009

Slow Electron Velocity-Map Imaging of Negative Ions: Applications to Spectroscopy and Dynamics ^†
journal, December 2008

Communication: Spectroscopic measurements for HfF+ of relevance to the investigation of fundamental constants
journal, May 2011

Experimental and Theoretical Evidence for the Isolation of Thorium Hydride Molecules in Argon Matrices
journal, February 1997

Rotational Analysis of two Red Band Systems in the ThO Spectrum
journal, December 1985

Magnetic and electric dipole moments of the $H$ $^{3} Δ_{1}$ state in ThO
journal, September 2011

Laser Spectroscopy of UO: Characterization and Assignment of States in the 0- to 3-eV Range, with a Comparison to the Electronic Structure of ThO
journal, March 1994

Electron electric dipole moment and hyperfine interaction constants for ThO
journal, June 2014

Relativistic pseudopotential calculations, 1993–June 1999
book, January 2007

Relativistic Effects in Chemistry: More Common Than You Thought
journal, May 2012

Spectroscopic and Theoretical Investigations of UF and UF ⁺
journal, February 2013

Electronic structure of UH, UF, and their ions
journal, July 1983

Low-lying states of HfS+ and the ionization energy of HfS
journal, May 2012

The gas-phase bis-uranyl nitrate complex [(UO2)2(NO3)5]−: Infrared spectrum and structure
journal, December 2011

Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride ^†
journal, November 2009

Rotational Analysis of Yellow and Near Infrared Bands in ThO
journal, November 1984

Actinide sulfides in the gas phase: experimental and theoretical studies of the thermochemistry of AnS (An = Ac, Th, Pa, U, Np, Pu, Am and Cm)
journal, January 2011

Two new band systems in ThO
journal, March 1990

High-Resolution Electron Spectroscopy of Gas-Phase Metal−Aromatic Complexes
journal, December 2010

Stark and Zeeman effect in the [18.6]3.5 – X(1)4.5 transition of uranium monofluoride, UF
journal, June 2014

Spectroscopy of the UO2+ cation and the delayed ionization of UO2
journal, February 2008

High temperature thermodynamic studies of some gaseous thorium fluorides
journal, January 1989

Probing chemical dynamics with negative ions
journal, October 2006

Prospects for an electron electric-dipole moment search in metastable ThO and $Th F^{+}$
journal, July 2008

Vibrational spectra of discrete UO22+ halide complexes in the gas phase
journal, November 2010

The electronic structure of actinide-containing molecules: a challenge to applied quantum chemistry
journal, July 1991

Investigation of Uranyl Nitrate Ion Pairs Complexed with Amide Ligands Using Electrospray Ionization Ion Trap Mass Spectrometry and Density Functional Theory
journal, March 2011

The study of actinide chemistry with multiconfigurational quantum chemical methods
journal, January 2011

The permanent electric dipole moments and magnetic g factors of uranium monoxide
journal, November 2006

All-Electron Hybrid Density Functional Calculations on UF _n and UCl _n ( n = 1−6)
journal, May 2005

Resonant two-photon ionization spectroscopy of jet-cooled UN: Determination of the ground state
journal, May 2013

Redetermination of the thermochemistry of gaseous UF ₅ , UF ₂ , and UF
journal, January 1991

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
journal, August 2003

Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium
journal, March 2014

Multireference Character for 3d Transition-Metal-Containing Molecules
journal, January 2012

Triple-Bond Covalent Radii
journal, June 2005

Rotational analysis of some violet and green bands in the ThO spectrum
journal, April 1987

Infrared Spectroscopy of Dioxouranium(V) Complexes with Solvent Molecules: Effect of Reduction
journal, June 2008

An ab initio study of excited states of U and UF
journal, March 2003

Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
journal, January 2003

Segmented contraction scheme for small-core actinide pseudopotential basis sets
journal, March 2004

The Chemistry of the Actinide and Transactinide Elements. 3rd ed., 5 vols. Edited by Lester R. Morss, Norman M. Edelstein, Jean Fuger, and Joseph J. Katz.
journal, February 2007

Vibrational spectroscopy of anionic nitrate complexes of UO ₂ ²⁺ and Eu ³⁺ isolated in the gas phase
journal, January 2008